LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  2 by 2 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms
  Time spent = 0.000405788 secs

pair_style	meam/c
pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

timestep	0.001
run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 27 17 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
      25    221.59546   -8187.6813            0   -8148.0673    9100.4505     19547.02 
      50          300   -8150.0685            0   -8096.4384    10317.406    19685.743 
      75    307.76021   -8164.6669            0   -8109.6496    6289.7123    19757.814 
     100          300   -8176.5141            0    -8122.884    4162.2548    19873.327 
Loop time of 0.360204 on 4 procs for 100 steps with 1912 atoms

Performance: 23.986 ns/day, 1.001 hours/ns, 277.621 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33423    | 0.33889    | 0.34311    |   0.7 | 94.08
Neigh   | 0.0045969  | 0.004706   | 0.0048506  |   0.1 |  1.31
Comm    | 0.010211   | 0.014394   | 0.019267   |   3.4 |  4.00
Output  | 0.00011277 | 0.00017589 | 0.00036049 |   0.0 |  0.05
Modify  | 0.0010302  | 0.0010442  | 0.0010614  |   0.0 |  0.29
Other   |            | 0.0009908  |            |       |  0.28

Nlocal:    478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs:    5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs:  11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1

Total # of neighbors = 47328
Ave neighs/atom = 24.7531
Neighbor list builds = 5
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 500 dump.meam.shear

#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	2 pad 4

#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	3 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

reset_timestep	0
run		3000
Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    295.32113   -8176.5141            0   -8141.3183    3169.3102     19886.93 
     100     292.0025   -8176.5358            0   -8141.7356   -825.04852    19918.765 
     200    306.11682   -8176.7718            0   -8140.2895   -1370.6881    19948.878 
     300          300   -8172.6262            0   -8136.8729   -1735.9794    20085.715 
     400    306.88504   -8168.4351            0   -8131.8612   -933.05532    20117.008 
     500    308.99111   -8166.2909            0    -8129.466   -1049.3442    20198.267 
     600    304.22555   -8158.0946            0   -8121.8377    583.69142    20328.753 
     700    296.41606   -8149.7777            0   -8114.4515    1986.7982    20421.032 
     800    307.88628   -8139.1709            0   -8102.4776    4311.4142    20513.183 
     900    303.37209   -8126.9382            0   -8090.7829    6712.7316    20640.213 
    1000          300   -8113.7973            0    -8078.044    7630.2594    20750.143 
    1100    300.07815   -8098.1383            0   -8062.3756    8423.7061    20879.616 
    1200          300   -8083.3163            0    -8047.563    10772.917    21000.539 
    1300          300   -8066.6742            0   -8030.9208    10834.324    21128.791 
    1400          300   -8050.8799            0   -8015.1265    10842.369    21257.043 
    1500          300   -8040.3207            0   -8004.5673    11852.581    21362.087 
    1600          300   -8033.2463            0    -7997.493    11298.907    21492.782 
    1700          300   -8030.6375            0   -7994.8841     10850.25     21610.04 
    1800          300   -8035.1637            0   -7999.4104    9985.4993    21734.628 
    1900    308.60398   -8040.1957            0    -8003.417    9865.6907    21859.215 
    2000          300   -8030.1598            0   -7994.4064    11817.286    21980.138 
    2100          300    -8031.581            0   -7995.8276    12782.733    22101.061 
    2200          300    -8033.981            0   -7998.2276    13853.626    22220.762 
    2300          300   -8040.0125            0   -8004.2591     16329.98    22350.236 
    2400     308.4546   -8046.1468            0   -8009.3859    18839.675    22467.494 
    2500          300    -8051.022            0   -8015.2686    19977.441    22598.189 
    2600          300   -8049.9219            0   -8014.1686    20982.796    22720.333 
    2700          300   -8047.5121            0   -8011.7587    17432.464    22833.928 
    2800          300   -8047.4546            0   -8011.7013    10733.925    22967.065 
    2900    303.07072   -8039.2015            0   -8003.0822    6498.2787    23079.438 
    3000          300   -8033.2092            0   -7997.4558    2413.3858    23210.132 
Loop time of 11.5481 on 4 procs for 3000 steps with 1912 atoms

Performance: 22.445 ns/day, 1.069 hours/ns, 259.782 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.828     | 10.919     | 11.062     |   2.7 | 94.55
Neigh   | 0.19748    | 0.20277    | 0.20818    |   0.9 |  1.76
Comm    | 0.21506    | 0.36705    | 0.46467    |  15.6 |  3.18
Output  | 0.0008328  | 0.0015925  | 0.0038536  |   3.3 |  0.01
Modify  | 0.030773   | 0.031848   | 0.033535   |   0.6 |  0.28
Other   |            | 0.02569    |            |       |  0.22

Nlocal:    478 ave 499 max 457 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    796.5 ave 832 max 755 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs:    5807.25 ave 5840 max 5774 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs:  11614.5 ave 11687 max 11558 min
Histogram: 1 1 0 0 0 1 0 0 0 1

Total # of neighbors = 46458
Ave neighs/atom = 24.2981
Neighbor list builds = 218
Dangerous builds = 0
Total wall time: 0:00:11
